Nickel Based Paddle-Wheel Metal–Organic Frameworks Towards Adsorption of O3 and SO2 Molecules: Quantum-Chemical Calculations

Adsorption properties of acetylene and ethylene molecules onto pristine and nickel-decorated Al 12 N 12 nanoclusters

(2017) Ali Shokuhi Rad et al.   MATERIALS CHEMISTRY AND PHYSICS

Quantum Chemical Study on the adsorption of metformin drug on the surface of pristine, Si- and Al-doped (5, 5) SWCNTs

(2017) Mir Saleh Hoseininezhad-Namin et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Sulfur mustard gas adsorption on ZnO fullerene-like nanocage: Quantum chemical calculations

(2017) Mohammad Kazemi et al.   SUPERLATTICES AND MICROSTRUCTURES

Hybrid computational approaches for deriving quantum mechanical insights into metal–organic frameworks

(2017) Kazuki Doitomi et al.   TETRAHEDRON LETTERS

Application of pristine and Ni-decorated B 12 P 12 nano-clusters as superior media for acetylene and ethylene adsorption: DFT calculations

(2017) Ali Shokuhi Rad et al.   Computational and Theoretical Chemistry

Chemisorption of NO on Pt-decorated graphene as modified nanostructure media: A first principles study

(2016) Ali Shokuhi Rad et al.   APPLIED SURFACE SCIENCE

Adsorption of adenine on the surface of nickel-decorated graphene; A DFT study

(2016) Sara Gholami et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Study on the adsorption properties of O 3 , SO 2 , and SO 3 on B-doped graphene using DFT calculations

(2016) Ali Shokuhi Rad et al.   JOURNAL OF SOLID STATE CHEMISTRY

Application of carbon nanostructures toward SO2and SO3adsorption: a comparison between pristine graphene and N-doped graphene by DFT calculations

(2016) Ali Shokuhi Rad et al.   Journal of Sulfur Chemistry

Density functional theory study of the adsorption of MeOH and EtOH on the surface of Pt-decorated graphene

(2016) Ali Shokuhi Rad   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Adsorption of C2H2 and C2H4 on Pt-decorated graphene nanostructure: Ab-initio study

(2016) Ali Shokuhi Rad   SYNTHETIC METALS

Interaction of SO2 and SO3 on terthiophene (as a model of polythiophene gas sensor): DFT calculations

(2015) Ali Shokuhi Rad et al.   CHEMICAL PHYSICS LETTERS

Terthiophene as a model sensor for some atmospheric gases: theoretical study

(2015) Ali Shokuhi Rad   MOLECULAR PHYSICS

Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

(2015) Ali Shokuhi Rad et al.   SENSORS AND ACTUATORS B-CHEMICAL

Interaction of Various Gas Molecules with Paddle-Wheel-Type Open Metal Sites of Porous Coordination Polymers: Theoretical Investigation

(2014) Yuh Hijikata et al.   INORGANIC CHEMISTRY

Interaction of Small Gases with the Unsaturated Metal Centers of the HKUST-1 Metal Organic Framework

(2013) Barbara Supronowicz et al.   Journal of Physical Chemistry C

A Combined Pulsed Electron Paramagnetic Resonance Spectroscopic and DFT Analysis of the 13CO2 and 13CO Adsorption on the Metal–Organic Framework Cu2.97Zn0.03(btc)2

(2013) Bettina Jee et al.   Journal of Physical Chemistry C

Commensurate Adsorption of Hydrocarbons and Alcohols in Microporous Metal Organic Frameworks

(2012) Haohan Wu et al.   CHEMICAL REVIEWS

Introduction to Metal–Organic Frameworks

(2012) Hong-Cai Zhou et al.   CHEMICAL REVIEWS

Stability and Hydrolyzation of Metal Organic Frameworks with Paddle-Wheel SBUs upon Hydration

(2012) Kui Tan et al.   CHEMISTRY OF MATERIALS

Defects in MOFs: A Thorough Characterization

(2012) Petko St. Petkov et al.   CHEMPHYSCHEM

CO2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals

(2012) Roberta Poloni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks

(2012) Ji Hyun Bak et al.   Journal of Physical Chemistry C

Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution

(2012) Joonho Park et al.   Journal of Physical Chemistry Letters

Ab initio carbon capture in open-site metal–organic frameworks

(2012) Allison L. Dzubak et al.   Nature Chemistry

Confinement effects in the hydrogen adsorption on paddle wheel containing metal–organic frameworks

(2012) Diego A. Gomez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Combined Theoretical and Experimental Investigation of CO Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

(2011) Miroslav Rubeš et al.   CHEMPHYSCHEM

Investigation of Porous Ni-Based Metal–Organic Frameworks Containing Paddle-Wheel Type Inorganic Building Units via High-Throughput Methods

(2011) Palanikumar Maniam et al.   INORGANIC CHEMISTRY

Heats of Adsorption of CO and CO2 in Metal–Organic Frameworks: Quantum Mechanical Study of CPO-27-M (M = Mg, Ni, Zn)

(2011) Loredana Valenzano et al.   Journal of Physical Chemistry C

Coordination-Chemistry Control of Proton Conductivity in the Iconic Metal–Organic Framework Material HKUST-1

(2011) Nak Cheon Jeong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A first principles study of gas adsorption on charged CuBTC

(2011) Chenggang Zhou et al.   Computational and Theoretical Chemistry

Probing the surfaces of heterogeneous catalysts by in situ IR spectroscopy

(2010) Carlo Lamberti et al.   CHEMICAL SOCIETY REVIEWS

Methane storage mechanism in the metal-organic framework Cu3(btc)2: An in situ neutron diffraction study

(2010) Juergen Getzschmann et al.   MICROPOROUS AND MESOPOROUS MATERIALS

Growth Mechanism of Metal-Organic Frameworks: Insights into the Nucleation by Employing a Step-by-Step Route

(2009) Osama Shekhah et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Exceptionally High Acetylene Uptake in a Microporous Metal−Organic Framework with Open Metal Sites

(2009) Shengchang Xiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Heats of Adsorption for Seven Gases in Three Metal−Organic Frameworks: Systematic Comparison of Experiment and Simulation

(2009) David Farrusseng et al.   LANGMUIR

Soft porous crystals

(2009) Satoshi Horike et al.   Nature Chemistry

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hybrid porous solids: past, present, future

(2007) Gérard Férey   CHEMICAL SOCIETY REVIEWS

Dual-mode operation of a Pd/AlN/SiC device for hydrogen sensing

(2007) Md H. Rahman et al.   SENSORS AND ACTUATORS B-CHEMICAL